1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone

C23H26N2O3S — CID 20902787

IUPAC1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
SMILESO=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C23H26N2O3S/c26-23(24-14-8-1-2-9-15-24)17-25-16-22(20-12-6-7-13-21(20)25)29(27,28)18-19-10-4-3-5-11-19/h3-7,10-13,16H,1-2,8-9,14-15,17-18H2
InChIKeyHNYRYFZXNIMIPO-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.02
Rot. Bonds5

About 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone

1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone (PubChem CID 20902787) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
PubChem CID20902787
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
SMILESO=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C23H26N2O3S/c26-23(24-14-8-1-2-9-15-24)17-25-16-22(20-12-6-7-13-21(20)25)29(27,28)18-19-10-4-3-5-11-19/h3-7,10-13,16H,1-2,8-9,14-15,17-18H2
InChIKeyHNYRYFZXNIMIPO-UHFFFAOYSA-N
XLogP4.02
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911073
N-benzyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563448
1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone
CID 18563618
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-piperidin-1-ylethanone
CID 20902782
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile
CID 18563458
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911132
2-(3-benzylsulfonylindol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 43958345
1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30559357

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone (CID 20902787) is 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone is O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone?
The InChIKey is HNYRYFZXNIMIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c26-23(24-14-8-1-2-9-15-24)17-25-16-22(20-12-6-7-13-21(20)25)29(27,28)18-19-10-4-3-5-11-19/h3-7,10-13,16H,1-2,8-9,14-15,17-18H2.
What are the key properties of 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone?
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone has a molecular weight of 410.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone is sourced from PubChem (CID 20902787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).